Co4Si(CO)14

Alexandria ALEX

Alex-ID: agm006233103 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Co4Si(CO)14

Alex-ID

agm006233103

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,176.05

Å³

Cell a

9.7054

Cell b

9.7054

Cell c

12.7447

α angle

81.97

β angle

81.97

γ angle

86.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co4Si(CO)14

8.00 · 12.1%

2.00 · 3.0%

28.00 · 42.4%

Energy & Stability

Energy above hull

0.5149

eV/atom

Formation energy

-0.8030

eV/atom

Corrected total energy

-517.9346

Raw total energy

-483.2785

Electronic Structure

Indirect band gap

2.5452

Direct band gap

2.5452

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C14D14_0_spg15

Decomposition

CoCO3 SiO2 C

Computed at

2024-04-12 20:10:43.238664

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006233103).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006233103
data_agm006233103
_cell_length_a     9.70538
_cell_length_b     9.70538
_cell_length_c     12.74466
_cell_angle_alpha  81.97248
_cell_angle_beta   81.97248
_cell_angle_gamma  86.54401
_cell_volume       1176.04534
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.04764 0.72751 0.16574 1.00000
  Co2 Co 0.27249 0.95236 0.33426 1.00000
  Co3 Co 0.30007 0.69477 0.08494 1.00000
  Co4 Co 0.72751 0.04764 0.66574 1.00000
  Co5 Co 0.69477 0.30007 0.58494 1.00000
  Co6 Co 0.95236 0.27249 0.83426 1.00000
  Co7 Co 0.69993 0.30523 0.91506 1.00000
  Co8 Co 0.30523 0.69993 0.41506 1.00000
  Si1 Si 0.23643 0.76357 0.25000 1.00000
  Si2 Si 0.76357 0.23643 0.75000 1.00000
  C1 C 0.47398 0.66123 0.34793 1.00000
  C2 C 0.06027 0.15189 0.76694 1.00000
  C3 C 0.78708 0.45351 0.55492 1.00000
  C4 C 0.93973 0.84811 0.23306 1.00000
  C5 C 0.16264 0.84519 0.05928 1.00000
  C6 C 0.84811 0.93973 0.73306 1.00000
  C7 C 0.94476 0.69673 0.06666 1.00000
  C8 C 0.33877 0.52602 0.15207 1.00000
  C9 C 0.05524 0.30327 0.93334 1.00000
  C10 C 0.64247 0.28514 0.45852 1.00000
  C11 C 0.54649 0.21292 0.94508 1.00000
  C12 C 0.01741 0.56121 0.24335 1.00000
  C13 C 0.45351 0.78708 0.05492 1.00000
  C14 C 0.83736 0.15481 0.94072 1.00000
  C15 C 0.15189 0.06027 0.26694 1.00000
  C16 C 0.56121 0.01741 0.74335 1.00000
  C17 C 0.66123 0.47398 0.84793 1.00000
  C18 C 0.35753 0.71486 0.54148 1.00000
  C19 C 0.98259 0.43879 0.75665 1.00000
  C20 C 0.43879 0.98259 0.25665 1.00000
  C21 C 0.52602 0.33877 0.65207 1.00000
  C22 C 0.21292 0.54649 0.44508 1.00000
  C23 C 0.69673 0.94476 0.56666 1.00000
  C24 C 0.71486 0.35753 0.04148 1.00000
  C25 C 0.15481 0.83736 0.44072 1.00000
  C26 C 0.28514 0.64247 0.95852 1.00000
  C27 C 0.84519 0.16264 0.55928 1.00000
  C28 C 0.30327 0.05524 0.43334 1.00000
  O1 O 0.85792 0.91875 0.27758 1.00000
  O2 O 0.54628 0.01077 0.20949 1.00000
  O3 O 0.67533 0.87581 0.50426 1.00000
  O4 O 0.04677 0.84346 0.49570 1.00000
  O5 O 0.87581 0.67533 0.00426 1.00000
  O6 O 0.14208 0.08125 0.72242 1.00000
  O7 O 0.16246 0.43981 0.47127 1.00000
  O8 O 0.43981 0.16246 0.97127 1.00000
  O9 O 0.15654 0.95323 0.00430 1.00000
  O10 O 0.58477 0.63501 0.30660 1.00000
  O11 O 0.91875 0.85792 0.77758 1.00000
  O12 O 0.41523 0.36499 0.69340 1.00000
  O13 O 0.56019 0.83754 0.02873 1.00000
  O14 O 0.39095 0.72380 0.62375 1.00000
  O15 O 0.72380 0.39095 0.12375 1.00000
  O16 O 0.98923 0.45372 0.29051 1.00000
  O17 O 0.60905 0.27620 0.37625 1.00000
  O18 O 0.12419 0.32467 0.99574 1.00000
  O19 O 0.63501 0.58477 0.80660 1.00000
  O20 O 0.95323 0.15654 0.50430 1.00000
  O21 O 0.32467 0.12419 0.49574 1.00000
  O22 O 0.08125 0.14208 0.22242 1.00000
  O23 O 0.27620 0.60905 0.87625 1.00000
  O24 O 0.01077 0.54628 0.70949 1.00000
  O25 O 0.45372 0.98923 0.79051 1.00000
  O26 O 0.84346 0.04677 0.99570 1.00000
  O27 O 0.83754 0.56019 0.52873 1.00000
  O28 O 0.36499 0.41523 0.19340 1.00000

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